1-[2-(methoxyiminomethyl)phenyl]ethanone;1-[3-(methoxyiminomethyl)phenyl]ethanone;1-[4-(methoxyiminomethyl)phenyl]ethanone

C30H33N3O6 — CID 158736594

IUPAC1-[2-(methoxyiminomethyl)phenyl]ethanone;1-[3-(methoxyiminomethyl)phenyl]ethanone;1-[4-(methoxyiminomethyl)phenyl]ethanone
SMILESCON=Cc1ccc(C(C)=O)cc1.CON=Cc1cccc(C(C)=O)c1.CON=Cc1ccccc1C(C)=O
InChIInChI=1S/3C10H11NO2/c1-8(12)10-5-3-9(4-6-10)7-11-13-2;1-8(12)10-5-3-4-9(6-10)7-11-13-2;1-8(12)10-6-4-3-5-9(10)7-11-13-2/h3*3-7H,1-2H3
InChIKeyILTIBRVTDFTXQO-UHFFFAOYSA-N
MW531.61 g/mol
LogP5.61
Rot. Bonds9

About 1-[2-(methoxyiminomethyl)phenyl]ethanone;1-[3-(methoxyiminomethyl)phenyl]ethanone;1-[4-(methoxyiminomethyl)phenyl]ethanone

1-[2-(methoxyiminomethyl)phenyl]ethanone;1-[3-(methoxyiminomethyl)phenyl]ethanone;1-[4-(methoxyiminomethyl)phenyl]ethanone (PubChem CID 158736594) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is 1-[2-(methoxyiminomethyl)phenyl]ethanone;1-[3-(methoxyiminomethyl)phenyl]ethanone;1-[4-(methoxyiminomethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(methoxyiminomethyl)phenyl]ethanone;1-[3-(methoxyiminomethyl)phenyl]ethanone;1-[4-(methoxyiminomethyl)phenyl]ethanone
PubChem CID158736594
Molecular FormulaC30H33N3O6
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Name1-[2-(methoxyiminomethyl)phenyl]ethanone;1-[3-(methoxyiminomethyl)phenyl]ethanone;1-[4-(methoxyiminomethyl)phenyl]ethanone
SMILESCON=Cc1ccc(C(C)=O)cc1.CON=Cc1cccc(C(C)=O)c1.CON=Cc1ccccc1C(C)=O
InChIInChI=1S/3C10H11NO2/c1-8(12)10-5-3-9(4-6-10)7-11-13-2;1-8(12)10-5-3-4-9(6-10)7-11-13-2;1-8(12)10-6-4-3-5-9(10)7-11-13-2/h3*3-7H,1-2H3
InChIKeyILTIBRVTDFTXQO-UHFFFAOYSA-N
XLogP5.61
TPSA115.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(methoxyiminomethyl)benzamide
CID 142643998
1-[3-(hydroxyiminomethyl)phenyl]ethanone
CID 139968005
N-(3-hydroxyphenyl)-4-[(E)-methoxyiminomethyl]benzamide
CID 78783765
2-bromo-N'-[4-[(E)-methoxyiminomethyl]benzoyl]benzohydrazide
CID 86932919
1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone
CID 160569091
1-[3-[[4-[(3-acetylphenyl)iminomethyl]phenyl]methylideneamino]phenyl]ethanone
CID 1272171
ethyl acetate;(E)-N-methoxy-1-phenylmethanimine
CID 174391278
N-[2-[1-[3-(methoxyiminomethyl)phenyl]-2-phenylbut-1-enyl]phenoxy]-N-methylmethanamine
CID 173355808
N-[(3-acetylphenyl)methylideneamino]-4-phenylbenzamide
CID 75306203
N-(3,4-dimethoxyphenyl)-4-[(E)-methoxyiminomethyl]benzamide
CID 134059556
1-(3-methanimidoylphenyl)ethanone
CID 89337497
2-hydroxy-5-[(E)-methoxyiminomethyl]benzoic acid
CID 135598743

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxyiminomethyl)phenyl]ethanone;1-[3-(methoxyiminomethyl)phenyl]ethanone;1-[4-(methoxyiminomethyl)phenyl]ethanone?
The IUPAC name of 1-[2-(methoxyiminomethyl)phenyl]ethanone;1-[3-(methoxyiminomethyl)phenyl]ethanone;1-[4-(methoxyiminomethyl)phenyl]ethanone (CID 158736594) is 1-[2-(methoxyiminomethyl)phenyl]ethanone;1-[3-(methoxyiminomethyl)phenyl]ethanone;1-[4-(methoxyiminomethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(methoxyiminomethyl)phenyl]ethanone;1-[3-(methoxyiminomethyl)phenyl]ethanone;1-[4-(methoxyiminomethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-(methoxyiminomethyl)phenyl]ethanone;1-[3-(methoxyiminomethyl)phenyl]ethanone;1-[4-(methoxyiminomethyl)phenyl]ethanone is CON=Cc1ccc(C(C)=O)cc1.CON=Cc1cccc(C(C)=O)c1.CON=Cc1ccccc1C(C)=O.
What is the InChIKey of 1-[2-(methoxyiminomethyl)phenyl]ethanone;1-[3-(methoxyiminomethyl)phenyl]ethanone;1-[4-(methoxyiminomethyl)phenyl]ethanone?
The InChIKey is ILTIBRVTDFTXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H11NO2/c1-8(12)10-5-3-9(4-6-10)7-11-13-2;1-8(12)10-5-3-4-9(6-10)7-11-13-2;1-8(12)10-6-4-3-5-9(10)7-11-13-2/h3*3-7H,1-2H3.
What are the key properties of 1-[2-(methoxyiminomethyl)phenyl]ethanone;1-[3-(methoxyiminomethyl)phenyl]ethanone;1-[4-(methoxyiminomethyl)phenyl]ethanone?
1-[2-(methoxyiminomethyl)phenyl]ethanone;1-[3-(methoxyiminomethyl)phenyl]ethanone;1-[4-(methoxyiminomethyl)phenyl]ethanone has a molecular weight of 531.61 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxyiminomethyl)phenyl]ethanone;1-[3-(methoxyiminomethyl)phenyl]ethanone;1-[4-(methoxyiminomethyl)phenyl]ethanone is sourced from PubChem (CID 158736594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).